Cyphenothrin_RR_CONF111_water

Title:	Cyphenothrin_RR_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458815
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF111_water
O	-0.896263	0.956585	1.408357
O	-0.930875	2.447124	-0.256572
O	-1.912010	-3.373854	-1.300331
N	-3.116926	-0.325665	3.487715
C	2.054586	1.417363	-0.497950
C	2.030242	2.810007	0.056311
C	1.159208	1.748487	0.689678
C	1.453043	1.174728	-1.859906
C	3.226620	0.516395	-0.197954
C	3.149539	3.368401	0.846221
C	-0.299661	1.791003	0.534795
C	3.862880	4.457793	0.543944
C	3.657020	5.295770	-0.680218
C	4.963175	4.928074	1.446880
C	-2.303690	0.798875	1.273074
C	-2.662861	-0.065235	0.087404
C	-2.739116	0.167942	2.519951
C	-2.084334	-1.324058	-0.033935
C	-3.551734	0.404378	-0.866456
C	-2.402315	-2.109582	-1.131438
C	-3.870910	-0.401159	-1.951448
C	-3.295989	-1.652301	-2.093580
C	-0.668159	-3.701497	-0.811391
C	-0.557146	-4.872673	-0.078811
C	0.450109	-2.928280	-1.095750
C	0.693140	-5.280433	0.366537
C	1.691388	-3.342794	-0.636388
C	1.819498	-4.517249	0.094189
H	1.490486	3.518889	-0.563311
H	1.499642	1.341882	1.635578
H	2.240028	1.211127	-2.615449
H	0.990831	0.186773	-1.916758
H	0.705464	1.914219	-2.138785
H	2.940822	-0.530624	-0.314650
H	4.045357	0.714547	-0.892312
H	3.609719	0.642579	0.813698
H	3.404994	2.832665	1.756154
H	2.859385	4.939215	-1.329002
H	3.429978	6.329331	-0.406799
H	4.573751	5.330944	-1.274149
H	4.773249	5.946199	1.796301
H	5.079685	4.287986	2.320887
H	5.919295	4.958027	0.918409
H	-2.810967	1.766254	1.203753
H	-1.402187	-1.686878	0.725948
H	-3.991708	1.387816	-0.764225
H	-4.563474	-0.045649	-2.702339
H	-3.538870	-2.277198	-2.943454
H	-1.438733	-5.463712	0.133653
H	0.361019	-2.017647	-1.675241
H	0.781247	-6.196894	0.934755
H	2.565004	-2.744244	-0.859486
H	2.791841	-4.835669	0.445277

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.347330
O1	C15	1.422682
O2	C11	1.206312
O3	C23	1.376073
O3	C20	1.366495
N4	C17	1.150198
C5	C6	1.499085
C5	C8	1.508526
C5	C7	1.523747
C5	C9	1.508444
C6	C10	1.479388
C6	H29	1.085256
C6	C7	1.512177
C7	H30	1.084412
C7	C11	1.467684
C8	H32	1.092212
C8	H31	1.091566
C8	H33	1.087885
C9	H34	1.091580
C9	H36	1.089095
C9	H35	1.091663
C10	H37	1.086392
C10	C12	1.336788
C12	C13	1.497717
C12	C14	1.499035
C13	H40	1.092880
C13	H38	1.088243
C13	H39	1.092957
C14	H43	1.092861
C14	H42	1.089576
C14	H41	1.093044
C15	C17	1.463685
C15	H44	1.094512
C15	C16	1.510465
C16	C19	1.385814
C16	C18	1.390702
C18	H45	1.083690
C18	C20	1.386605
C19	C21	1.388514
C19	H46	1.082210
C20	C22	1.390495
C21	H47	1.081605
C21	C22	1.384230
C22	H48	1.082485
C23	C24	1.385875
C23	C25	1.388974
C24	C26	1.388459
C24	H49	1.082434
C25	H50	1.083051
C25	C27	1.386942
C26	H51	1.081913
C26	C28	1.387554
C27	H52	1.082238
C27	C28	1.389064
C28	H53	1.081714

Solvation input


CPCM Dielectric	-0.03688827Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09382883	Eh
Nuclear Repulsion	2518.52217181	Eh
Electronic Energy	-3728.61600064	Eh
One Electron Energy	-6648.20153713	Eh
Two Electron Energy	2919.58553649	Eh
Potential Energy	-2414.79055353	Eh
Kinetic Energy	1204.69672470	Eh
Virial Ratio	2.00448005
Dispersion correction	-0.027258278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84279	-32.02853	1.81426
y	20.06665	-19.57559	0.49106
z	-7.02682	5.76039	-1.26643
μ [Debye]			5.76071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09382883	Eh
Final Single Point Energy	-1210.12108711
CPCM Dielectric	-0.03688827	Eh
Nuclear Repulsion	2518.52217181	Eh
Dispersion correction	-0.027258278	Eh

Report data

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